(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C38H39ClN4O8 — CID 129020721

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 129020721) has the molecular formula C38H39ClN4O8 and a molecular weight of 715.20 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 129020721
• Molecular Formula: C38H39ClN4O8
• Molecular Weight: 715.20 g/mol
• Exact Mass: 714.25
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCC(=O)N2CC[C@H](O)C2)c1
• InChI: InChI=1S/C38H39ClN4O8/c1-24-28(6-4-8-32(24)27-5-3-7-31(12-27)49-22-36(46)43-10-9-30(45)19-43)21-51-35-14-34(50-20-26-11-25(15-40)16-41-17-26)29(13-33(35)39)18-42-38(2,23-44)37(47)48/h3-8,11-14,16-17,30,42,44-45H,9-10,18-23H2,1-2H3,(H,47,48)/t30-,38-/m0/s1
• InChIKey: DHGYYEVYHDNHRC-BFXRBFBZSA-N
• XLogP: 4.64
• TPSA: 174.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.20
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 129020721) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(OCC(=O)N2CC[C@H](O)C2)c1.

What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is DHGYYEVYHDNHRC-BFXRBFBZSA-N. The full InChI is InChI=1S/C38H39ClN4O8/c1-24-28(6-4-8-32(24)27-5-3-7-31(12-27)49-22-36(46)43-10-9-30(45)19-43)21-51-35-14-34(50-20-26-11-25(15-40)16-41-17-26)29(13-33(35)39)18-42-38(2,23-44)37(47)48/h3-8,11-14,16-17,30,42,44-45H,9-10,18-23H2,1-2H3,(H,47,48)/t30-,38-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 715.20 g/mol, XLogP of 4.64, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 129020721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).